CID 354276

Nsc605419

Structural Information

Molecular Formula
C16H16N2O5S
SMILES
CC(=O)OC1CC2C(=NC3=CC4=C(C=C3C(=O)N2C1)OCO4)SC
InChI
InChI=1S/C16H16N2O5S/c1-8(19)23-9-3-12-15(24-2)17-11-5-14-13(21-7-22-14)4-10(11)16(20)18(12)6-9/h4-5,9,12H,3,6-7H2,1-2H3
InChIKey
PEPGTZXLHCYXPE-UHFFFAOYSA-N
Compound name
(8-methylsulfanyl-2-oxo-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-5-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.078 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08528 177.6
[M+Na]+ 371.06722 186.2
[M-H]- 347.07072 184.6
[M+NH4]+ 366.11182 192.4
[M+K]+ 387.04116 188.2
[M+H-H2O]+ 331.07526 173.3
[M+HCOO]- 393.07620 187.7
[M+CH3COO]- 407.09185 188.3
[M+Na-2H]- 369.05267 176.8
[M]+ 348.07745 181.9
[M]- 348.07855 181.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.